[6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

C26H31F2N5O — CID 166084053

IUPAC[6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(Cc3ccc(F)cc3F)C2)C1)N1CC2(CC(n3cnc(C4CCC4)n3)C2)C1
InChIInChI=1S/C26H31F2N5O/c27-20-5-4-19(22(28)7-20)6-17-8-25(9-17)12-31(13-25)24(34)32-14-26(15-32)10-21(11-26)33-16-29-23(30-33)18-2-1-3-18/h4-5,7,16-18,21H,1-3,6,8-15H2
InChIKeySQSGPWVTNIDQLJ-UHFFFAOYSA-N
MW467.56 g/mol
LogP4.54
Rot. Bonds4

About [6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

[6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 166084053) has the molecular formula C26H31F2N5O and a molecular weight of 467.56 g/mol. Its IUPAC name is [6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID166084053
Molecular FormulaC26H31F2N5O
Molecular Weight467.56 g/mol
Exact Mass467.25
IUPAC Name[6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(Cc3ccc(F)cc3F)C2)C1)N1CC2(CC(n3cnc(C4CCC4)n3)C2)C1
InChIInChI=1S/C26H31F2N5O/c27-20-5-4-19(22(28)7-20)6-17-8-25(9-17)12-31(13-25)24(34)32-14-26(15-32)10-21(11-26)33-16-29-23(30-33)18-2-1-3-18/h4-5,7,16-18,21H,1-3,6,8-15H2
InChIKeySQSGPWVTNIDQLJ-UHFFFAOYSA-N
XLogP4.54
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone with MolForge

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Related Compounds

1-[[1-(4-Fluorophenyl)cyclobutyl]methyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 53555203
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(3,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166083942
[6-[(2,4-Difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166083944
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 166083971
[6-(3-Butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084007
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084049
3-Cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]ethanone
CID 166084071
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-[2-(difluoromethyl)phenyl]ethynyl]azetidin-1-yl]methanone
CID 166084087
[6-[(2,4-Difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(5-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084118
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[(2-fluoro-5-sulfanylphenyl)methyl]piperidin-1-yl]methanone
CID 166084122
[6-[(4-Dimethylphosphanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084141
[6-[(2,4-Difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084155

Frequently Asked Questions

What is the IUPAC name of [6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 166084053) is [6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC2(CC(Cc3ccc(F)cc3F)C2)C1)N1CC2(CC(n3cnc(C4CCC4)n3)C2)C1.
What is the InChIKey of [6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is SQSGPWVTNIDQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N5O/c27-20-5-4-19(22(28)7-20)6-17-8-25(9-17)12-31(13-25)24(34)32-14-26(15-32)10-21(11-26)33-16-29-23(30-33)18-2-1-3-18/h4-5,7,16-18,21H,1-3,6,8-15H2.
What are the key properties of [6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 467.56 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 166084053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).